Interaction behavior of a silicon dioxide nanotube interface

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)1106-1110
Journal / PublicationJournal of Computational and Theoretical Nanoscience
Issue number7
Publication statusPublished - Jul 2011


Carbon nanotubes (CNTs) are now widely used to reinforce ceramic composites via solid state sintering process. However, the interfacial interactions between CNTs and ceramic matrix are difficult to measure experimentally. Hence, this study reports the results of molecular dynamics (MD) simulations carried out to explore the interaction behavior of several single-walled carbon nanotube (SWCNTs) of varying diameter on a silicon dioxide (SiO 2) surface. The MD method was also used to investigate the interaction between modified SWCNT and SiO 2 which was rarely reported. The results show that the interaction of a SiO 2-CNT system based on CNTs is associated with the diameter, helicity and surface chemistry of the latter. Furthermore, the interfacial interactions between SWCNT-COOCH 3, SWCNT-COOH and SiO 2 are calculated using vibrational absorptions to identify the functional groups that might interact favorably with the SiO 2 surface. Copyright © 2011 American Scientific Publishers.

Research Area(s)

  • Carbon Nanotube, Chemical Functionalization, Molecular Dynamics Simulation